Liu, Kai Yeu, In Won Hwang, Cheol Seong Choi, Jung-Hae 2024-01-19T18:04:26Z 2024-01-19T18:04:26Z 2021-09-05 2020-02 0031-8949 https://pubs.kist.re.kr/handle/201004/119011 Density functional theory calculations in conjunction with thermodynamic modeling were performed to examine the oxygen adsorption on a Ge(100) c(4 x 2) surface and the subsequent initial oxidation. For several possible adsorption sites, the adsorption energy of atomic oxygen as well as the atomic configuration and electronic properties of the adsorbed structure were examined. Then the effects of the surface coverage of oxygen from 1/64 to 1/4 monolayers on the adsorption energy were considered. Through the surface Gibbs free energy as a function of the temperature (T) and oxygen partial pressure (P-O2), the (T, P-O2) surface stability diagram was predicted for the O/Ge(100) c(4 x 2) surface. The theoretical prediction well reproduced previous experimental observations and provides an insight to control the initial oxidation process of Ge surface with tuned T and P-O2. English IOP PUBLISHING LTD MOLECULAR-DYNAMICS ADSORPTION DFT Initial oxidation and surface stability diagram of Ge(100) as a function of the temperature and oxygen partial pressure through ab initio thermodynamics Article 10.1088/1402-4896/ab4064 1 PHYSICA SCRIPTA, v.95, no.2 PHYSICA SCRIPTA 95 2 scie scopus 000515333500001 2-s2.0-85080047664 Physics, Multidisciplinary Physics Article MOLECULAR-DYNAMICS ADSORPTION DFT oxygen adsorption Ge(100) c(4 x 2) surface adsorption energy ab initio thermodynamics surface stability diagram